============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TRP 1 1.040 43.584 37.124 63.069 -99.200 -91.000 TRP6 1 1.020 45.551 36.180 63.967 -99.200 -91.000 HIS 3 0.900 41.011 29.865 54.770 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gjqE1 TRP 2 HA 0.02 -0.04 0.22 -0.75 4.62 4.06 3gjqE1 TRP 2 HB2 0.00 -0.07 0.07 -0.04 3.23 3.19 3gjqE1 TRP 2 HB3 0.00 -0.01 -0.07 -0.04 3.23 3.11 3gjqE1 TRP 2 HD1 0.00 -0.01 0.03 -0.04 7.22 7.21 3gjqE1 TRP 2 HE1 0.00 -0.00 0.01 -0.04 10.20 10.17 3gjqE1 TRP 2 HE3 0.01 0.00 0.02 -0.04 7.59 7.58 3gjqE1 TRP 2 HZ2 0.00 -0.00 0.01 -0.04 7.44 7.41 3gjqE1 TRP 2 HZ3 0.01 -0.00 0.01 -0.04 7.13 7.10 3gjqE1 TRP 2 HH2 0.00 -0.00 0.01 -0.04 7.19 7.16 3gjqE1 GLU 3 H 0.21 0.11 0.10 -0.55 8.60 8.48 3gjqE1 GLU 3 HA 0.09 0.18 0.90 -0.75 4.29 4.71 3gjqE1 GLU 3 HB2 0.04 -0.01 0.05 -0.04 2.09 2.13 3gjqE1 GLU 3 HB3 -0.09 0.01 0.14 -0.04 1.99 2.02 3gjqE1 GLU 3 HG2 -0.00 0.01 -0.01 -0.04 2.34 2.29 3gjqE1 GLU 3 HG3 0.13 -0.06 -0.20 -0.04 2.34 2.17 3gjqE1 HIS 4 H -0.47 0.17 0.19 -0.55 8.41 7.76 3gjqE1 HIS 4 HA 0.03 0.22 0.86 -0.75 4.63 4.98 3gjqE1 HIS 4 HB2 0.02 -0.12 0.08 -0.04 3.26 3.19 3gjqE1 HIS 4 HB3 0.02 0.10 -0.06 -0.04 3.20 3.22 3gjqE1 HIS 4 HD2 0.02 -0.05 -0.17 -0.04 6.97 6.73 3gjqE1 HIS 4 HE1 0.03 0.03 0.01 -0.04 7.75 7.78 3gjqE1 ASP 5 H 0.13 0.15 0.05 -0.55 8.40 8.18 3gjqE1 ASP 5 HA 0.02 0.27 0.78 -0.75 4.63 4.95 3gjqE1 ASP 5 HB2 0.04 0.01 0.05 -0.04 2.71 2.77 3gjqE1 ASP 5 HB3 0.03 0.02 0.06 -0.04 2.70 2.77